5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide

C40H39N7O4 — CID 171809048

IUPAC5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide
SMILESCCc1nc(-c2cccc3cc(-c4ccc(C(=O)NCC/C=C/c5cccc(C6CCC(=O)NC6=O)c5)nc4)ncc23)c2n1CCN(C(C)=O)C2
InChIInChI=1S/C40H39N7O4/c1-3-36-44-38(35-24-46(25(2)48)18-19-47(35)36)31-12-7-11-28-21-34(43-23-32(28)31)29-13-15-33(42-22-29)40(51)41-17-5-4-8-26-9-6-10-27(20-26)30-14-16-37(49)45-39(30)50/h4,6-13,15,20-23,30H,3,5,14,16-19,24H2,1-2H3,(H,41,51)(H,45,49,50)/b8-4+
InChIKeyCVGNPPORSLZLBX-XBXARRHUSA-N
MW681.80 g/mol
LogP5.44
Rot. Bonds9

About 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide

5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide (PubChem CID 171809048) has the molecular formula C40H39N7O4 and a molecular weight of 681.80 g/mol. Its IUPAC name is 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide
PubChem CID171809048
Molecular FormulaC40H39N7O4
Molecular Weight681.80 g/mol
Exact Mass681.31
IUPAC Name5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide
SMILESCCc1nc(-c2cccc3cc(-c4ccc(C(=O)NCC/C=C/c5cccc(C6CCC(=O)NC6=O)c5)nc4)ncc23)c2n1CCN(C(C)=O)C2
InChIInChI=1S/C40H39N7O4/c1-3-36-44-38(35-24-46(25(2)48)18-19-47(35)36)31-12-7-11-28-21-34(43-23-32(28)31)29-13-15-33(42-22-29)40(51)41-17-5-4-8-26-9-6-10-27(20-26)30-14-16-37(49)45-39(30)50/h4,6-13,15,20-23,30H,3,5,14,16-19,24H2,1-2H3,(H,41,51)(H,45,49,50)/b8-4+
InChIKeyCVGNPPORSLZLBX-XBXARRHUSA-N
XLogP5.44
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide?
The IUPAC name of 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide (CID 171809048) is 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide is CCc1nc(-c2cccc3cc(-c4ccc(C(=O)NCC/C=C/c5cccc(C6CCC(=O)NC6=O)c5)nc4)ncc23)c2n1CCN(C(C)=O)C2.
What is the InChIKey of 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide?
The InChIKey is CVGNPPORSLZLBX-XBXARRHUSA-N. The full InChI is InChI=1S/C40H39N7O4/c1-3-36-44-38(35-24-46(25(2)48)18-19-47(35)36)31-12-7-11-28-21-34(43-23-32(28)31)29-13-15-33(42-22-29)40(51)41-17-5-4-8-26-9-6-10-27(20-26)30-14-16-37(49)45-39(30)50/h4,6-13,15,20-23,30H,3,5,14,16-19,24H2,1-2H3,(H,41,51)(H,45,49,50)/b8-4+.
What are the key properties of 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide?
5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide has a molecular weight of 681.80 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[3-(2,6-dioxopiperidin-3-yl)phenyl]but-3-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 171809048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).